Details of the Drug

General Information of Drug (ID: DMESMBO)

Drug Name

2-(2-Methoxy-benzoyl)-cyclohexane-1,3-dione

Synonyms

CHEMBL167062; 2-(2-Methoxybenzoyl)cyclohexane-1,3-dione; 2-(2-Methoxy-benzoyl)-cyclohexane-1,3-dione; SCHEMBL10192397

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

246.26

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H14O4
IUPAC Name: 2-(2-methoxybenzoyl)cyclohexane-1,3-dione
Canonical SMILES: COC1=CC=CC=C1C(=O)C2C(=O)CCCC2=O
InChI: InChI=1S/C14H14O4/c1-18-12-8-3-2-5-9(12)14(17)13-10(15)6-4-7-11(13)16/h2-3,5,8,13H,4,6-7H2,1H3
InChIKey: ADJLOHOSFKJYEC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxyphenylpyruvate dioxygenase (HPD)	TT8DSFC	HPPD_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	SAR studies of 2-o-substituted-benzoyl- and 2-alkanoyl-cyclohexane-1,3-diones as inhibitors of 4-hydroxyphenylpyruvate dioxygenase. Bioorg Med Chem Lett. 2000 May 1;10(9):843-5.